REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ms0_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.296 176.300 -0.007 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 9 N N 4.822 123.519 118.700 -0.006 0.000 2.386 9 N HA -0.009 4.731 4.740 0.000 0.000 0.273 9 N C -0.497 175.011 175.510 -0.004 0.000 1.331 9 N CA 0.410 53.457 53.050 -0.006 0.000 0.891 9 N CB 0.694 39.178 38.487 -0.004 0.000 1.139 9 N HN 0.115 nan 8.380 nan 0.000 0.487 10 L N 1.790 123.010 121.223 -0.005 0.000 2.325 10 L HA 0.302 4.642 4.340 0.000 0.000 0.279 10 L C 0.704 177.576 176.870 0.003 0.000 1.054 10 L CA -0.069 54.770 54.840 -0.001 0.000 0.804 10 L CB 1.359 43.416 42.059 -0.003 0.000 1.200 10 L HN 0.545 nan 8.230 nan 0.000 0.436 11 S N 3.472 119.175 115.700 0.006 0.000 2.881 11 S HA 0.056 4.526 4.470 0.000 0.000 0.228 11 S C 1.556 176.166 174.600 0.017 0.000 0.965 11 S CA 0.534 58.741 58.200 0.011 0.000 0.998 11 S CB -0.410 62.796 63.200 0.010 0.000 0.795 11 S HN 0.767 nan 8.310 nan 0.000 0.518 12 A N 0.608 123.437 122.820 0.015 0.000 2.168 12 A HA 0.094 4.414 4.320 0.000 0.000 0.215 12 A C 1.741 179.351 177.584 0.043 0.000 1.152 12 A CA 0.589 52.640 52.037 0.023 0.000 0.716 12 A CB -0.282 18.726 19.000 0.013 0.000 0.794 12 A HN 0.443 nan 8.150 nan 0.000 0.465 13 L N 0.085 121.330 121.223 0.037 0.000 2.131 13 L HA -0.149 4.191 4.340 0.000 0.000 0.210 13 L C 2.345 179.269 176.870 0.090 0.000 1.092 13 L CA 2.139 57.018 54.840 0.065 0.000 0.759 13 L CB -0.589 41.494 42.059 0.039 0.000 0.903 13 L HN 0.500 nan 8.230 nan 0.000 0.435 14 K N -0.714 119.718 120.400 0.054 0.000 2.063 14 K HA -0.212 4.108 4.320 0.000 0.000 0.208 14 K C 2.363 178.989 176.600 0.044 0.000 1.048 14 K CA 1.194 57.506 56.287 0.042 0.000 0.928 14 K CB 0.024 32.540 32.500 0.026 0.000 0.713 14 K HN 0.069 nan 8.250 nan 0.000 0.442 15 R N 0.064 120.595 120.500 0.052 0.000 2.096 15 R HA -0.130 4.210 4.340 0.000 0.000 0.235 15 R C 2.358 178.695 176.300 0.062 0.000 1.127 15 R CA 1.431 57.559 56.100 0.048 0.000 0.968 15 R CB -0.916 29.412 30.300 0.047 0.000 0.861 15 R HN 0.547 nan 8.270 nan 0.000 0.440 16 H N 0.735 119.807 119.070 0.003 0.000 2.326 16 H HA 0.006 4.562 4.556 0.000 0.000 0.301 16 H C 1.763 177.092 175.328 0.003 0.000 1.081 16 H CA 1.420 57.469 56.048 0.003 0.000 1.334 16 H CB 0.287 30.050 29.762 0.002 0.000 1.385 16 H HN 0.061 nan 8.280 nan 0.000 0.504 17 R N 0.284 120.795 120.500 0.019 0.000 2.120 17 R HA -0.112 4.228 4.340 0.000 0.000 0.234 17 R C 2.691 178.949 176.300 -0.071 0.000 1.123 17 R CA 1.370 57.448 56.100 -0.035 0.000 0.975 17 R CB -0.050 30.272 30.300 0.036 0.000 0.866 17 R HN 0.539 nan 8.270 nan 0.000 0.446 18 Q N 0.008 119.782 119.800 -0.044 0.000 2.084 18 Q HA -0.136 4.205 4.340 0.000 0.000 0.202 18 Q C 2.208 178.167 176.000 -0.068 0.000 0.978 18 Q CA 1.906 57.685 55.803 -0.040 0.000 0.844 18 Q CB -0.038 28.690 28.738 -0.016 0.000 0.898 18 Q HN 0.382 nan 8.270 nan 0.000 0.426 19 S N 0.317 115.956 115.700 -0.101 0.000 2.469 19 S HA -0.092 4.378 4.470 0.000 0.000 0.238 19 S C 1.854 176.364 174.600 -0.151 0.000 0.998 19 S CA 0.526 58.657 58.200 -0.115 0.000 0.957 19 S CB -0.340 62.788 63.200 -0.119 0.000 0.764 19 S HN 0.230 nan 8.310 nan 0.000 0.514 20 L N 1.035 122.139 121.223 -0.198 0.000 1.961 20 L HA -0.072 4.268 4.340 0.000 0.000 0.209 20 L C 2.822 179.642 176.870 -0.083 0.000 1.075 20 L CA 1.680 56.425 54.840 -0.158 0.000 0.749 20 L CB -0.538 41.429 42.059 -0.152 0.000 0.890 20 L HN 0.274 nan 8.230 nan 0.000 0.433 21 K N -0.177 120.185 120.400 -0.063 0.000 2.063 21 K HA -0.227 4.093 4.320 0.000 0.000 0.208 21 K C 2.262 178.842 176.600 -0.034 0.000 1.048 21 K CA 1.444 57.708 56.287 -0.039 0.000 0.928 21 K CB -0.253 32.230 32.500 -0.028 0.000 0.713 21 K HN 0.156 nan 8.250 nan 0.000 0.442 22 R N 0.960 121.437 120.500 -0.039 0.000 2.096 22 R HA -0.107 4.233 4.340 0.000 0.000 0.235 22 R C 2.449 178.732 176.300 -0.028 0.000 1.127 22 R CA 1.300 57.383 56.100 -0.029 0.000 0.968 22 R CB -0.059 30.225 30.300 -0.026 0.000 0.861 22 R HN 0.142 nan 8.270 nan 0.000 0.440 23 R N 0.324 120.800 120.500 -0.040 0.000 2.082 23 R HA -0.149 4.191 4.340 0.000 0.000 0.234 23 R C 1.953 178.239 176.300 -0.025 0.000 1.136 23 R CA 1.484 57.564 56.100 -0.033 0.000 0.935 23 R CB -0.313 29.961 30.300 -0.044 0.000 0.842 23 R HN 0.152 nan 8.270 nan 0.000 0.430 24 L N 1.104 122.311 121.223 -0.026 0.000 2.079 24 L HA -0.186 4.154 4.340 0.000 0.000 0.210 24 L C 2.675 179.535 176.870 -0.017 0.000 1.081 24 L CA 1.821 56.649 54.840 -0.019 0.000 0.752 24 L CB -1.312 40.736 42.059 -0.019 0.000 0.896 24 L HN 0.383 nan 8.230 nan 0.000 0.433 25 R N 1.003 121.492 120.500 -0.018 0.000 2.082 25 R HA -0.172 4.168 4.340 0.000 0.000 0.228 25 R C 2.061 178.353 176.300 -0.015 0.000 1.140 25 R CA 2.106 58.197 56.100 -0.015 0.000 0.920 25 R CB -0.231 30.060 30.300 -0.015 0.000 0.828 25 R HN 0.650 nan 8.270 nan 0.000 0.430 26 N N -0.116 118.575 118.700 -0.015 0.000 2.396 26 N HA -0.163 4.577 4.740 0.000 0.000 0.180 26 N C 1.655 177.156 175.510 -0.014 0.000 1.028 26 N CA 0.498 53.539 53.050 -0.015 0.000 0.893 26 N CB -0.130 38.350 38.487 -0.012 0.000 0.967 26 N HN 0.144 nan 8.380 nan 0.000 0.440 27 K N 1.479 121.872 120.400 -0.013 0.000 2.217 27 K HA 0.062 4.382 4.320 0.000 0.000 0.202 27 K C 1.887 178.480 176.600 -0.011 0.000 1.051 27 K CA 0.827 57.107 56.287 -0.011 0.000 0.952 27 K CB -0.059 32.434 32.500 -0.010 0.000 0.736 27 K HN 0.225 nan 8.250 nan 0.000 0.453 28 A N 1.725 124.538 122.820 -0.012 0.000 1.854 28 A HA -0.096 4.224 4.320 0.000 0.000 0.214 28 A C 2.015 179.592 177.584 -0.012 0.000 1.192 28 A CA 1.281 53.311 52.037 -0.011 0.000 0.611 28 A CB -0.308 18.685 19.000 -0.011 0.000 0.832 28 A HN 0.268 nan 8.150 nan 0.000 0.442 29 K N -0.437 119.954 120.400 -0.014 0.000 2.209 29 K HA -0.171 4.149 4.320 0.000 0.000 0.204 29 K C 2.080 178.670 176.600 -0.017 0.000 1.048 29 K CA 1.463 57.740 56.287 -0.016 0.000 0.940 29 K CB -0.072 32.416 32.500 -0.020 0.000 0.729 29 K HN 0.313 nan 8.250 nan 0.000 0.451 30 K N 1.502 121.893 120.400 -0.016 0.000 2.002 30 K HA -0.124 4.196 4.320 0.000 0.000 0.209 30 K C 2.035 178.628 176.600 -0.011 0.000 1.048 30 K CA 2.168 58.447 56.287 -0.014 0.000 0.930 30 K CB -0.456 32.037 32.500 -0.012 0.000 0.714 30 K HN 0.116 nan 8.250 nan 0.000 0.438 31 S N -0.116 115.578 115.700 -0.010 0.000 2.399 31 S HA -0.089 4.381 4.470 0.000 0.000 0.231 31 S C 2.186 176.781 174.600 -0.008 0.000 1.022 31 S CA 1.005 59.201 58.200 -0.008 0.000 0.983 31 S CB -0.610 62.586 63.200 -0.007 0.000 0.803 31 S HN 0.360 nan 8.310 nan 0.000 0.480 32 A N 2.306 125.120 122.820 -0.010 0.000 1.933 32 A HA 0.065 4.385 4.320 0.000 0.000 0.218 32 A C 2.194 179.772 177.584 -0.010 0.000 1.175 32 A CA 1.404 53.435 52.037 -0.010 0.000 0.628 32 A CB -0.652 18.342 19.000 -0.011 0.000 0.814 32 A HN 0.514 nan 8.150 nan 0.000 0.444 33 I N 0.211 120.774 120.570 -0.012 0.000 2.179 33 I HA -0.236 3.934 4.170 0.000 0.000 0.242 33 I C 2.207 178.318 176.117 -0.009 0.000 1.088 33 I CA 1.722 63.015 61.300 -0.012 0.000 1.357 33 I CB -1.437 36.554 38.000 -0.015 0.000 1.051 33 I HN 0.368 nan 8.210 nan 0.000 0.409 34 K N 0.691 121.086 120.400 -0.008 0.000 2.026 34 K HA -0.155 4.165 4.320 0.000 0.000 0.208 34 K C 2.104 178.701 176.600 -0.006 0.000 1.048 34 K CA 2.195 58.479 56.287 -0.006 0.000 0.929 34 K CB -0.531 31.965 32.500 -0.005 0.000 0.713 34 K HN 0.511 nan 8.250 nan 0.000 0.439 35 T N 0.770 115.321 114.554 -0.006 0.000 2.708 35 T HA -0.103 4.247 4.350 0.000 0.000 0.266 35 T C 1.897 176.594 174.700 -0.005 0.000 1.037 35 T CA 0.797 62.894 62.100 -0.005 0.000 1.146 35 T CB -0.267 68.598 68.868 -0.005 0.000 0.865 35 T HN -0.042 nan 8.240 nan 0.000 0.435 36 L N 1.367 122.586 121.223 -0.006 0.000 2.093 36 L HA 0.016 4.356 4.340 0.000 0.000 0.208 36 L C 2.946 179.812 176.870 -0.005 0.000 1.085 36 L CA 1.440 56.277 54.840 -0.006 0.000 0.755 36 L CB -1.538 40.516 42.059 -0.007 0.000 0.904 36 L HN 0.374 nan 8.230 nan 0.000 0.435 37 S N -0.054 115.642 115.700 -0.006 0.000 2.368 37 S HA -0.185 4.285 4.470 0.000 0.000 0.225 37 S C 1.935 176.533 174.600 -0.004 0.000 1.030 37 S CA 1.287 59.484 58.200 -0.005 0.000 0.999 37 S CB -0.017 63.180 63.200 -0.005 0.000 0.844 37 S HN 0.413 nan 8.310 nan 0.000 0.459 38 K N 1.304 121.702 120.400 -0.004 0.000 2.025 38 K HA -0.013 4.307 4.320 0.000 0.000 0.207 38 K C 2.212 178.810 176.600 -0.003 0.000 1.049 38 K CA 0.996 57.282 56.287 -0.003 0.000 0.933 38 K CB -0.132 32.366 32.500 -0.003 0.000 0.714 38 K HN 0.179 nan 8.250 nan 0.000 0.438 39 K N 0.860 121.258 120.400 -0.003 0.000 2.152 39 K HA -0.146 4.174 4.320 0.000 0.000 0.206 39 K C 2.012 178.611 176.600 -0.003 0.000 1.048 39 K CA 1.230 57.515 56.287 -0.003 0.000 0.933 39 K CB -0.050 32.448 32.500 -0.003 0.000 0.721 39 K HN 0.165 nan 8.250 nan 0.000 0.447 40 A N 0.482 123.300 122.820 -0.003 0.000 1.854 40 A HA -0.082 4.238 4.320 0.000 0.000 0.214 40 A C 2.169 179.752 177.584 -0.003 0.000 1.192 40 A CA 1.453 53.488 52.037 -0.003 0.000 0.611 40 A CB -0.610 18.388 19.000 -0.004 0.000 0.832 40 A HN 0.147 nan 8.150 nan 0.000 0.442 41 V N 0.417 120.330 119.914 -0.003 0.000 2.594 41 V HA -0.262 3.858 4.120 0.000 0.000 0.253 41 V C 2.700 178.793 176.094 -0.002 0.000 1.069 41 V CA 2.283 64.581 62.300 -0.002 0.000 1.082 41 V CB -0.779 31.043 31.823 -0.002 0.000 0.680 41 V HN 0.737 nan 8.190 nan 0.000 0.469 42 Q N 0.657 120.456 119.800 -0.002 0.000 2.046 42 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 42 Q C 1.961 177.960 176.000 -0.002 0.000 0.975 42 Q CA 1.939 57.741 55.803 -0.002 0.000 0.836 42 Q CB -0.462 28.275 28.738 -0.002 0.000 0.896 42 Q HN 0.610 nan 8.270 nan 0.000 0.428 43 L N -0.156 121.066 121.223 -0.002 0.000 2.291 43 L HA 0.067 4.407 4.340 0.000 0.000 0.214 43 L C 2.273 179.142 176.870 -0.002 0.000 1.120 43 L CA 0.659 55.498 54.840 -0.002 0.000 0.799 43 L CB -0.617 41.440 42.059 -0.002 0.000 0.925 43 L HN 0.272 nan 8.230 nan 0.000 0.446 44 A N -0.753 122.066 122.820 -0.002 0.000 1.968 44 A HA -0.169 4.151 4.320 0.000 0.000 0.217 44 A C 2.308 179.892 177.584 -0.001 0.000 1.169 44 A CA 1.134 53.170 52.037 -0.002 0.000 0.638 44 A CB -0.213 18.786 19.000 -0.002 0.000 0.812 44 A HN 0.320 nan 8.150 nan 0.000 0.446 45 Q N -0.418 119.381 119.800 -0.001 0.000 2.297 45 Q HA -0.030 4.310 4.340 0.000 0.000 0.203 45 Q C 1.822 177.822 176.000 -0.001 0.000 0.931 45 Q CA 1.113 56.915 55.803 -0.001 0.000 0.885 45 Q CB -0.052 28.685 28.738 -0.001 0.000 0.991 45 Q HN 0.822 nan 8.270 nan 0.000 0.498 46 E N -0.726 119.474 120.200 -0.001 0.000 2.171 46 E HA -0.183 4.167 4.350 0.000 0.000 0.197 46 E C 0.579 177.179 176.600 -0.001 0.000 0.997 46 E CA 1.336 57.735 56.400 -0.001 0.000 0.810 46 E CB 0.028 29.727 29.700 -0.001 0.000 0.738 46 E HN 0.516 nan 8.360 nan 0.000 0.467 47 G N -0.030 108.769 108.800 -0.001 0.000 2.370 47 G HA2 -0.142 3.819 3.960 0.000 0.000 0.174 47 G HA3 -0.142 3.819 3.960 0.000 0.000 0.174 47 G C -0.142 174.758 174.900 -0.001 0.000 1.002 47 G CA -0.070 45.029 45.100 -0.001 0.000 0.730 47 G HN 0.138 nan 8.290 nan 0.000 0.497 48 K N -0.155 120.244 120.400 -0.001 0.000 2.106 48 K HA 0.824 5.144 4.320 0.000 0.000 0.246 48 K C 0.886 177.486 176.600 -0.001 0.000 0.987 48 K CA -0.071 56.215 56.287 -0.001 0.000 0.904 48 K CB 1.951 34.450 32.500 -0.001 0.000 1.071 48 K HN 0.322 nan 8.250 nan 0.000 0.453 49 A N 0.648 123.467 122.820 -0.001 0.000 1.780 49 A HA -0.038 4.282 4.320 0.000 0.000 0.208 49 A C 1.807 179.390 177.584 -0.002 0.000 1.761 49 A CA 0.110 52.146 52.037 -0.001 0.000 1.183 49 A CB -0.283 18.717 19.000 -0.001 0.000 1.162 49 A HN 0.874 nan 8.150 nan 0.000 0.472 50 E N 1.650 121.849 120.200 -0.001 0.000 2.051 50 E HA -0.260 4.090 4.350 0.000 0.000 0.192 50 E C 1.548 178.147 176.600 -0.002 0.000 0.991 50 E CA 1.595 57.994 56.400 -0.002 0.000 0.799 50 E CB -0.610 29.089 29.700 -0.001 0.000 0.748 50 E HN 0.769 nan 8.360 nan 0.000 0.449 51 E N 0.939 121.138 120.200 -0.002 0.000 2.299 51 E HA 0.028 4.378 4.350 0.000 0.000 0.193 51 E C 2.153 178.752 176.600 -0.002 0.000 0.998 51 E CA 0.608 57.007 56.400 -0.002 0.000 0.851 51 E CB -0.043 29.655 29.700 -0.002 0.000 0.795 51 E HN 0.340 nan 8.360 nan 0.000 0.492 52 A N 2.192 125.011 122.820 -0.002 0.000 1.873 52 A HA -0.072 4.248 4.320 0.000 0.000 0.215 52 A C 2.288 179.871 177.584 -0.002 0.000 1.186 52 A CA 0.993 53.028 52.037 -0.002 0.000 0.616 52 A CB -0.646 18.353 19.000 -0.002 0.000 0.823 52 A HN 0.212 nan 8.150 nan 0.000 0.442 53 L N -0.606 120.616 121.223 -0.002 0.000 2.156 53 L HA -0.143 4.197 4.340 0.000 0.000 0.208 53 L C 2.576 179.444 176.870 -0.003 0.000 1.095 53 L CA 1.598 56.436 54.840 -0.002 0.000 0.770 53 L CB -0.437 41.621 42.059 -0.002 0.000 0.914 53 L HN 0.490 nan 8.230 nan 0.000 0.439 54 K N 0.962 121.360 120.400 -0.003 0.000 2.020 54 K HA -0.242 4.078 4.320 0.000 0.000 0.212 54 K C 2.055 178.653 176.600 -0.004 0.000 1.050 54 K CA 1.843 58.128 56.287 -0.003 0.000 0.929 54 K CB -0.106 32.392 32.500 -0.003 0.000 0.714 54 K HN 0.079 nan 8.250 nan 0.000 0.443 55 I N 1.384 121.952 120.570 -0.004 0.000 2.315 55 I HA -0.223 3.947 4.170 0.000 0.000 0.248 55 I C 2.438 178.553 176.117 -0.005 0.000 1.117 55 I CA 1.122 62.420 61.300 -0.004 0.000 1.404 55 I CB -0.338 37.660 38.000 -0.004 0.000 1.071 55 I HN 0.352 nan 8.210 nan 0.000 0.419 56 M N -0.155 119.442 119.600 -0.004 0.000 2.159 56 M HA -0.272 4.208 4.480 0.000 0.000 0.263 56 M C 2.453 178.750 176.300 -0.005 0.000 1.063 56 M CA 1.712 57.009 55.300 -0.004 0.000 1.110 56 M CB -0.128 32.469 32.600 -0.004 0.000 1.374 56 M HN 0.061 nan 8.290 nan 0.000 0.411 57 R N 0.285 120.783 120.500 -0.005 0.000 2.070 57 R HA -0.164 4.176 4.340 0.000 0.000 0.233 57 R C 2.276 178.573 176.300 -0.006 0.000 1.137 57 R CA 1.988 58.084 56.100 -0.005 0.000 0.945 57 R CB -0.405 29.893 30.300 -0.004 0.000 0.845 57 R HN 0.356 nan 8.270 nan 0.000 0.430 58 K N -0.144 120.253 120.400 -0.006 0.000 2.148 58 K HA -0.059 4.261 4.320 0.000 0.000 0.204 58 K C 1.901 178.496 176.600 -0.009 0.000 1.050 58 K CA 1.268 57.551 56.287 -0.007 0.000 0.942 58 K CB -0.029 32.467 32.500 -0.007 0.000 0.724 58 K HN 0.204 nan 8.250 nan 0.000 0.446 59 A N 1.551 124.366 122.820 -0.008 0.000 1.855 59 A HA -0.181 4.139 4.320 0.000 0.000 0.215 59 A C 2.079 179.657 177.584 -0.010 0.000 1.191 59 A CA 1.578 53.609 52.037 -0.009 0.000 0.613 59 A CB -0.636 18.360 19.000 -0.008 0.000 0.829 59 A HN 0.480 nan 8.150 nan 0.000 0.442 60 E N 0.304 120.499 120.200 -0.009 0.000 2.153 60 E HA -0.178 4.172 4.350 0.000 0.000 0.194 60 E C 2.162 178.755 176.600 -0.011 0.000 0.988 60 E CA 1.498 57.892 56.400 -0.009 0.000 0.811 60 E CB -0.222 29.474 29.700 -0.007 0.000 0.746 60 E HN 0.502 nan 8.360 nan 0.000 0.466 61 S N 0.201 115.895 115.700 -0.011 0.000 2.355 61 S HA -0.059 4.411 4.470 0.000 0.000 0.222 61 S C 2.203 176.793 174.600 -0.017 0.000 1.031 61 S CA 0.705 58.897 58.200 -0.013 0.000 0.993 61 S CB -0.295 62.898 63.200 -0.011 0.000 0.859 61 S HN 0.395 nan 8.310 nan 0.000 0.453 62 L N 1.002 122.215 121.223 -0.017 0.000 2.265 62 L HA -0.047 4.293 4.340 0.000 0.000 0.215 62 L C 2.105 178.959 176.870 -0.027 0.000 1.117 62 L CA 0.858 55.685 54.840 -0.021 0.000 0.782 62 L CB -0.337 41.712 42.059 -0.018 0.000 0.914 62 L HN 0.443 nan 8.230 nan 0.000 0.441 63 I N -0.408 120.147 120.570 -0.025 0.000 2.142 63 I HA -0.334 3.836 4.170 0.000 0.000 0.240 63 I C 1.933 178.024 176.117 -0.043 0.000 1.078 63 I CA 1.522 62.803 61.300 -0.030 0.000 1.343 63 I CB -0.417 37.570 38.000 -0.022 0.000 1.046 63 I HN 0.291 nan 8.210 nan 0.000 0.405 64 D N 0.681 121.060 120.400 -0.036 0.000 2.269 64 D HA -0.117 4.523 4.640 0.000 0.000 0.208 64 D C 2.088 178.356 176.300 -0.053 0.000 0.963 64 D CA 0.696 54.671 54.000 -0.042 0.000 0.864 64 D CB -0.063 40.722 40.800 -0.026 0.000 0.936 64 D HN 0.264 nan 8.370 nan 0.000 0.505 65 K N 1.299 121.673 120.400 -0.044 0.000 1.978 65 K HA -0.070 4.250 4.320 0.000 0.000 0.214 65 K C 2.062 178.625 176.600 -0.062 0.000 1.049 65 K CA 0.981 57.242 56.287 -0.043 0.000 0.939 65 K CB -0.555 31.926 32.500 -0.031 0.000 0.721 65 K HN 0.039 nan 8.250 nan 0.000 0.441 66 A N 1.006 123.786 122.820 -0.068 0.000 2.172 66 A HA 0.041 4.361 4.320 0.000 0.000 0.216 66 A C 2.203 179.692 177.584 -0.159 0.000 1.154 66 A CA 1.504 53.489 52.037 -0.087 0.000 0.701 66 A CB -0.382 18.579 19.000 -0.065 0.000 0.789 66 A HN 0.329 nan 8.150 nan 0.000 0.465 67 A N 0.481 123.199 122.820 -0.172 0.000 1.930 67 A HA -0.111 4.209 4.320 0.000 0.000 0.217 67 A C 2.057 179.371 177.584 -0.451 0.000 1.175 67 A CA 1.575 53.438 52.037 -0.289 0.000 0.627 67 A CB -0.336 18.570 19.000 -0.156 0.000 0.815 67 A HN 0.540 nan 8.150 nan 0.000 0.443 68 K N -0.046 120.226 120.400 -0.214 0.000 2.032 68 K HA -0.052 4.268 4.320 0.000 0.000 0.209 68 K C 1.382 177.920 176.600 -0.104 0.000 1.048 68 K CA 0.741 56.961 56.287 -0.111 0.000 0.927 68 K CB -0.565 31.912 32.500 -0.039 0.000 0.712 68 K HN 0.448 nan 8.250 nan 0.000 0.441 69 G N 0.179 108.903 108.800 -0.128 0.000 2.684 69 G HA2 -0.008 3.952 3.960 0.000 0.000 0.255 69 G HA3 -0.008 3.952 3.960 0.000 0.000 0.255 69 G C 0.383 175.273 174.900 -0.016 0.000 1.219 69 G CA -0.504 44.571 45.100 -0.041 0.000 0.901 69 G HN 0.077 nan 8.290 nan 0.000 0.548 70 S N -0.356 115.408 115.700 0.107 0.000 2.595 70 S HA -0.046 4.424 4.470 0.000 0.000 0.235 70 S C 1.985 176.674 174.600 0.148 0.000 0.974 70 S CA 1.007 59.330 58.200 0.206 0.000 0.942 70 S CB -0.268 62.997 63.200 0.110 0.000 0.766 70 S HN 0.681 nan 8.310 nan 0.000 0.536 71 T N 2.346 116.914 114.554 0.024 0.000 5.474 71 T HA 0.052 4.402 4.350 0.000 0.000 0.228 71 T C 0.791 175.490 174.700 -0.002 0.000 0.839 71 T CA -0.048 62.050 62.100 -0.003 0.000 1.834 71 T CB -0.343 68.502 68.868 -0.039 0.000 1.181 71 T HN 0.230 nan 8.240 nan 0.000 0.263 72 L N 1.754 122.944 121.223 -0.055 0.000 2.455 72 L HA 0.180 4.520 4.340 0.000 0.000 0.272 72 L C 0.225 177.030 176.870 -0.108 0.000 1.174 72 L CA 0.040 54.855 54.840 -0.041 0.000 0.869 72 L CB 0.220 42.252 42.059 -0.046 0.000 1.130 72 L HN 0.524 nan 8.230 nan 0.000 0.474 73 H N 3.927 122.995 119.070 -0.002 0.000 3.448 73 H HA 0.497 5.053 4.556 0.000 0.000 0.311 73 H C -0.442 174.885 175.328 -0.001 0.000 1.666 73 H CA -0.616 55.431 56.048 -0.002 0.000 1.221 73 H CB 1.368 31.129 29.762 -0.002 0.000 1.749 73 H HN 0.455 nan 8.280 nan 0.000 0.659 74 K N -0.102 120.434 120.400 0.227 0.000 1.903 74 K HA -0.206 4.114 4.320 0.000 0.000 0.489 74 K C 0.875 177.517 176.600 0.069 0.000 1.748 74 K CA 1.126 57.473 56.287 0.100 0.000 0.898 74 K CB -1.255 31.283 32.500 0.063 0.000 1.381 74 K HN 0.894 nan 8.250 nan 0.000 0.745 75 N N 0.853 119.577 118.700 0.041 0.000 2.573 75 N HA -0.034 4.706 4.740 0.000 0.000 0.187 75 N C 1.400 176.923 175.510 0.023 0.000 1.107 75 N CA 1.394 54.461 53.050 0.028 0.000 0.918 75 N CB -0.324 38.174 38.487 0.019 0.000 0.966 75 N HN 0.553 nan 8.380 nan 0.000 0.448 76 A N 0.994 123.831 122.820 0.028 0.000 1.972 76 A HA 0.103 4.423 4.320 0.000 0.000 0.219 76 A C 2.472 180.062 177.584 0.011 0.000 1.169 76 A CA 1.625 53.674 52.037 0.020 0.000 0.635 76 A CB -0.790 18.225 19.000 0.026 0.000 0.810 76 A HN 0.462 nan 8.150 nan 0.000 0.446 77 A N -0.222 122.604 122.820 0.010 0.000 1.930 77 A HA 0.199 4.519 4.320 0.000 0.000 0.217 77 A C 2.442 180.024 177.584 -0.002 0.000 1.175 77 A CA 1.839 53.873 52.037 -0.006 0.000 0.627 77 A CB -0.824 18.165 19.000 -0.017 0.000 0.815 77 A HN 1.005 nan 8.150 nan 0.000 0.443 78 A N -0.428 122.394 122.820 0.005 0.000 1.930 78 A HA -0.104 4.216 4.320 0.000 0.000 0.217 78 A C 2.210 179.796 177.584 0.003 0.000 1.175 78 A CA 1.342 53.381 52.037 0.004 0.000 0.627 78 A CB -0.435 18.569 19.000 0.007 0.000 0.815 78 A HN 0.518 nan 8.150 nan 0.000 0.443 79 R N -0.696 119.807 120.500 0.004 0.000 2.083 79 R HA -0.135 4.205 4.340 0.000 0.000 0.237 79 R C 2.459 178.760 176.300 0.001 0.000 1.137 79 R CA 1.528 57.630 56.100 0.003 0.000 0.951 79 R CB -0.246 30.057 30.300 0.005 0.000 0.851 79 R HN 0.383 nan 8.270 nan 0.000 0.434 80 R N 0.925 121.424 120.500 -0.001 0.000 2.083 80 R HA -0.131 4.209 4.340 0.000 0.000 0.237 80 R C 2.118 178.416 176.300 -0.004 0.000 1.137 80 R CA 1.545 57.643 56.100 -0.004 0.000 0.951 80 R CB -0.457 29.839 30.300 -0.007 0.000 0.851 80 R HN 0.299 nan 8.270 nan 0.000 0.434 81 K N 0.803 121.201 120.400 -0.004 0.000 2.026 81 K HA -0.107 4.213 4.320 0.000 0.000 0.208 81 K C 2.394 178.992 176.600 -0.002 0.000 1.048 81 K CA 1.872 58.157 56.287 -0.004 0.000 0.929 81 K CB -0.239 32.259 32.500 -0.004 0.000 0.713 81 K HN 0.246 nan 8.250 nan 0.000 0.439 82 S N 1.709 117.409 115.700 -0.001 0.000 2.354 82 S HA -0.199 4.271 4.470 0.000 0.000 0.219 82 S C 2.028 176.628 174.600 -0.000 0.000 1.035 82 S CA 1.068 59.267 58.200 -0.000 0.000 1.037 82 S CB -0.552 62.648 63.200 0.001 0.000 0.956 82 S HN 0.237 nan 8.310 nan 0.000 0.428 83 R N 0.698 121.198 120.500 -0.000 0.000 2.193 83 R HA 0.111 4.451 4.340 0.000 0.000 0.229 83 R C 2.351 178.651 176.300 -0.001 0.000 1.110 83 R CA 0.854 56.954 56.100 -0.000 0.000 0.988 83 R CB -0.573 29.727 30.300 -0.000 0.000 0.871 83 R HN 0.354 nan 8.270 nan 0.000 0.458 84 L N 1.541 122.763 121.223 -0.002 0.000 1.961 84 L HA -0.133 4.207 4.340 0.000 0.000 0.209 84 L C 2.346 179.215 176.870 -0.002 0.000 1.075 84 L CA 1.991 56.829 54.840 -0.002 0.000 0.749 84 L CB -0.737 41.320 42.059 -0.004 0.000 0.890 84 L HN 0.233 nan 8.230 nan 0.000 0.433 85 M N -1.164 118.434 119.600 -0.002 0.000 2.229 85 M HA -0.187 4.293 4.480 0.000 0.000 0.264 85 M C 2.241 178.541 176.300 -0.001 0.000 1.063 85 M CA 1.718 57.017 55.300 -0.002 0.000 1.114 85 M CB -0.827 31.772 32.600 -0.002 0.000 1.387 85 M HN 0.152 nan 8.290 nan 0.000 0.420 86 R N 1.058 121.558 120.500 -0.001 0.000 2.096 86 R HA -0.149 4.191 4.340 0.000 0.000 0.235 86 R C 2.069 178.369 176.300 -0.001 0.000 1.127 86 R CA 1.773 57.873 56.100 -0.001 0.000 0.968 86 R CB -0.078 30.222 30.300 -0.000 0.000 0.861 86 R HN 0.302 nan 8.270 nan 0.000 0.440 87 K N -0.064 120.336 120.400 -0.001 0.000 2.062 87 K HA -0.010 4.310 4.320 0.000 0.000 0.205 87 K C 1.824 178.424 176.600 -0.001 0.000 1.051 87 K CA 1.229 57.515 56.287 -0.001 0.000 0.941 87 K CB -0.084 32.415 32.500 -0.001 0.000 0.719 87 K HN 0.035 nan 8.250 nan 0.000 0.440 88 V N 0.920 120.834 119.914 -0.001 0.000 2.407 88 V HA -0.181 3.939 4.120 0.000 0.000 0.248 88 V C 2.469 178.562 176.094 -0.001 0.000 1.055 88 V CA 1.956 64.255 62.300 -0.001 0.000 1.049 88 V CB -0.491 31.331 31.823 -0.002 0.000 0.662 88 V HN 0.346 nan 8.190 nan 0.000 0.455 89 R N -0.175 120.324 120.500 -0.001 0.000 2.096 89 R HA -0.195 4.145 4.340 0.000 0.000 0.235 89 R C 2.324 178.624 176.300 -0.001 0.000 1.127 89 R CA 1.733 57.832 56.100 -0.001 0.000 0.968 89 R CB -0.117 30.182 30.300 -0.001 0.000 0.861 89 R HN 0.598 nan 8.270 nan 0.000 0.440 90 Q N -0.110 119.689 119.800 -0.001 0.000 2.245 90 Q HA -0.042 4.298 4.340 0.000 0.000 0.201 90 Q C 2.118 178.117 176.000 -0.001 0.000 0.955 90 Q CA 0.790 56.593 55.803 -0.001 0.000 0.870 90 Q CB 0.174 28.912 28.738 -0.000 0.000 0.945 90 Q HN 0.385 nan 8.270 nan 0.000 0.461 91 L N 0.101 121.324 121.223 -0.001 0.000 2.109 91 L HA -0.142 4.198 4.340 0.000 0.000 0.207 91 L C 2.035 178.904 176.870 -0.001 0.000 1.086 91 L CA 0.878 55.718 54.840 -0.001 0.000 0.760 91 L CB -0.237 41.822 42.059 -0.001 0.000 0.910 91 L HN 0.257 nan 8.230 nan 0.000 0.437 92 L N -0.392 120.831 121.223 -0.001 0.000 2.313 92 L HA -0.105 4.235 4.340 0.000 0.000 0.214 92 L C 2.536 179.405 176.870 -0.001 0.000 1.119 92 L CA 0.418 55.258 54.840 -0.001 0.000 0.809 92 L CB -0.481 41.577 42.059 -0.001 0.000 0.933 92 L HN 0.309 nan 8.230 nan 0.000 0.449 93 E N 1.909 122.108 120.200 -0.001 0.000 2.401 93 E HA -0.180 4.170 4.350 0.000 0.000 0.199 93 E C 1.295 177.895 176.600 -0.000 0.000 1.023 93 E CA 0.770 57.170 56.400 -0.000 0.000 0.859 93 E CB 0.168 29.868 29.700 -0.000 0.000 0.780 93 E HN 0.395 nan 8.360 nan 0.000 0.523 94 A N 0.448 123.267 122.820 -0.001 0.000 2.711 94 A HA 0.391 4.711 4.320 0.000 0.000 0.242 94 A C 1.159 178.743 177.584 -0.000 0.000 1.607 94 A CA 0.899 52.936 52.037 -0.000 0.000 1.370 94 A CB -1.077 17.922 19.000 -0.001 0.000 0.934 94 A HN 0.462 nan 8.150 nan 0.000 0.628 95 A N -1.952 120.868 122.820 -0.000 0.000 3.172 95 A HA -0.178 4.142 4.320 0.000 0.000 0.263 95 A C 1.990 179.574 177.584 -0.001 0.000 1.215 95 A CA 1.760 53.796 52.037 -0.000 0.000 1.065 95 A CB -2.040 16.960 19.000 -0.000 0.000 1.148 95 A HN 1.687 nan 8.150 nan 0.000 0.904 96 G N -0.765 108.035 108.800 -0.001 0.000 2.394 96 G HA2 0.449 4.409 3.960 0.000 0.000 0.214 96 G HA3 0.449 4.409 3.960 0.000 0.000 0.214 96 G C 1.203 176.102 174.900 -0.001 0.000 1.176 96 G CA 1.806 46.906 45.100 -0.001 0.000 0.786 96 G HN 2.611 nan 8.290 nan 0.000 0.533 97 A N -0.443 122.377 122.820 -0.001 0.000 2.202 97 A HA 0.065 4.385 4.320 0.000 0.000 0.597 97 A C -2.223 175.361 177.584 -0.001 0.000 0.318 97 A CA 0.106 52.143 52.037 -0.001 0.000 0.265 97 A CB -1.466 17.534 19.000 -0.001 0.000 3.467 97 A HN 0.280 nan 8.150 nan 0.000 0.477 98 P HA 0.173 nan 4.420 nan 0.000 0.254 98 P C 1.134 178.433 177.300 -0.001 0.000 1.186 98 P CA 0.211 63.311 63.100 -0.001 0.000 0.868 98 P CB 0.161 31.860 31.700 -0.001 0.000 0.856 99 L N 2.745 123.967 121.223 -0.001 0.000 1.988 99 L HA -0.076 4.264 4.340 0.000 0.000 0.207 99 L C 0.996 177.866 176.870 -0.001 0.000 1.071 99 L CA 1.265 56.105 54.840 -0.001 0.000 0.744 99 L CB -0.298 41.761 42.059 -0.001 0.000 0.893 99 L HN 0.255 nan 8.230 nan 0.000 0.433 100 I N -0.364 120.206 120.570 -0.001 0.000 2.412 100 I HA 0.232 4.402 4.170 0.000 0.000 0.296 100 I C 0.766 176.883 176.117 -0.001 0.000 0.987 100 I CA -0.294 61.006 61.300 -0.001 0.000 1.180 100 I CB 1.387 39.386 38.000 -0.001 0.000 1.340 100 I HN -0.103 nan 8.210 nan 0.000 0.455 101 G N 5.158 113.958 108.800 -0.001 0.000 2.734 101 G HA2 0.371 4.331 3.960 0.000 0.000 0.287 101 G HA3 0.371 4.331 3.960 0.000 0.000 0.287 101 G C 0.646 175.545 174.900 -0.001 0.000 0.728 101 G CA 0.089 45.188 45.100 -0.001 0.000 1.999 101 G HN 0.851 nan 8.290 nan 0.000 0.535 102 G N 1.702 110.501 108.800 -0.002 0.000 3.022 102 G HA2 0.365 4.325 3.960 0.000 0.000 0.157 102 G HA3 0.365 4.325 3.960 0.000 0.000 0.157 102 G C 1.498 176.396 174.900 -0.002 0.000 1.691 102 G CA 0.345 45.444 45.100 -0.002 0.000 1.079 102 G HN 0.596 nan 8.290 nan 0.000 0.549 103 G N -0.803 107.996 108.800 -0.002 0.000 2.484 103 G HA2 0.133 4.093 3.960 0.000 0.000 0.218 103 G HA3 0.133 4.093 3.960 0.000 0.000 0.218 103 G C 0.796 175.695 174.900 -0.002 0.000 1.130 103 G CA -0.030 45.068 45.100 -0.002 0.000 0.784 103 G HN 0.295 nan 8.290 nan 0.000 0.543 104 L N 1.562 122.784 121.223 -0.001 0.000 2.436 104 L HA 0.355 4.695 4.340 0.000 0.000 0.265 104 L C 0.290 177.160 176.870 -0.001 0.000 1.168 104 L CA -0.497 54.342 54.840 -0.001 0.000 0.815 104 L CB 1.522 43.580 42.059 -0.001 0.000 1.109 104 L HN 0.111 nan 8.230 nan 0.000 0.462 105 S N 1.289 116.989 115.700 -0.001 0.000 2.520 105 S HA 0.672 5.142 4.470 0.000 0.000 0.324 105 S C -0.037 174.563 174.600 -0.000 0.000 1.069 105 S CA -0.907 57.293 58.200 -0.000 0.000 1.121 105 S CB 1.466 64.666 63.200 -0.000 0.000 0.971 105 S HN 0.712 nan 8.310 nan 0.000 0.463 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486